Pyraclofos_CONF503_octanol

Title:	Pyraclofos_CONF503_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393612
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF503_octanol
Cl	-6.811393	-1.879467	-0.422080
S	2.500077	0.732979	-1.510728
P	2.667775	0.295075	0.507573
O	1.710480	1.370933	1.240152
O	4.019730	0.944304	1.022697
O	2.404684	-1.123625	0.833407
N	-1.734962	0.868842	0.798539
N	-1.736804	2.112710	1.268406
C	2.286047	-0.935340	-2.243041
C	3.566786	-1.740484	-2.355720
C	0.354226	1.346421	1.123072
C	-2.946856	0.222303	0.494196
C	-0.485463	0.350544	0.695760
C	-0.475106	2.424493	1.468810
C	4.618438	-1.107116	-3.249124
C	5.302850	0.415476	0.626070
C	-2.987018	-0.756945	-0.489994
C	-4.102823	0.563442	1.186213
C	-4.176208	-1.409266	-0.770647
C	-5.295057	-0.077619	0.896984
C	5.790523	-0.642339	1.583433
C	-5.324133	-1.064916	-0.075535
H	1.871281	-0.727030	-3.231467
H	1.520134	-1.465832	-1.680547
H	3.975016	-1.929768	-1.360714
H	3.287092	-2.718732	-2.757742
H	-0.302582	-0.661135	0.374617
H	4.944491	-0.137040	-2.870767
H	4.239304	-0.956460	-4.261738
H	5.501320	-1.743203	-3.318996
H	-0.190250	3.394710	1.846222
H	5.973223	1.273679	0.618269
H	5.254685	0.032078	-0.397114
H	-2.101466	-1.013831	-1.056352
H	-4.077201	1.321480	1.956648
H	-4.200241	-2.170962	-1.538071
H	-6.191483	0.188163	1.440674
H	5.846988	-0.262235	2.603547
H	5.155076	-1.527358	1.576040
H	6.793910	-0.950266	1.287602

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.730760
S2	C9	1.834497
S2	P3	2.072057
P3	O5	1.585760
P3	O6	1.479221
P3	O4	1.615722
O4	C11	1.361519
O5	C16	1.443388
N7	C12	1.406885
N7	C13	1.356630
N7	N8	1.329656
N8	C14	1.315010
C9	H23	1.091975
C9	C10	1.516986
C9	H24	1.088322
C10	H25	1.092024
C10	C15	1.518321
C10	H26	1.093992
C11	C13	1.370928
C11	C14	1.403412
C12	C18	1.389792
C12	C17	1.388945
C13	H27	1.077067
C14	H31	1.079307
C15	H30	1.090399
C15	H29	1.091708
C15	H28	1.091106
C16	H32	1.089024
C16	C21	1.507760
C16	H33	1.093718
C17	H34	1.082106
C17	C19	1.385085
C18	H35	1.081133
C18	C20	1.384209
C19	H36	1.081526
C19	C22	1.385456
C20	H37	1.081581
C20	C22	1.386144
C21	H38	1.090092
C21	H39	1.089544
C21	H40	1.090468

Solvation input


CPCM Dielectric	-0.02860335Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.47455731	Eh
Nuclear Repulsion	2244.26139805	Eh
Electronic Energy	-4323.73595537	Eh
One Electron Energy	-7319.43132026	Eh
Two Electron Energy	2995.69536489	Eh
Potential Energy	-4153.00446474	Eh
Kinetic Energy	2073.52990743	Eh
Virial Ratio	2.00286692
Dispersion correction	-0.019011431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.02935	-40.33418	1.69517
y	-6.66147	6.02215	-0.63933
z	-10.15985	8.71467	-1.44518
μ [Debye]			5.89066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47455731	Eh
Final Single Point Energy	-2079.49356874
CPCM Dielectric	-0.02860335	Eh
Nuclear Repulsion	2244.26139805	Eh
Dispersion correction	-0.019011431	Eh

Report data

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